7-chloro-3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 383711
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H17ClN4O3/c1-11-8-14-12(2)17(27-18(14)15(21)9-11)20(26)23-7-5-16-24-19(25-28-16)13-4-3-6-22-10-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,23,26)
• InChIKey: HDIWFFHFFKMZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 7-chloro-3,5-dimethyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.100393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.720385
• LogD (pH = 7.4): 3.7260976
• Log P: 3.726171
• 摩尔折射率: 116.1482 cm^3
• 极化性: 40.756893 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.29
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5